N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide

C30H48N4O5S — CID 88879276

IUPACN-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCCC1NC(C(=O)COCCN(CC(C)C)S(=O)(=O)c2c(C)cc(OC)c(C)c2C)Cn2c(CN(C)C)ccc21
InChIInChI=1S/C30H48N4O5S/c1-10-25-27-12-11-24(17-32(7)8)34(27)18-26(31-25)28(35)19-39-14-13-33(16-20(2)3)40(36,37)30-21(4)15-29(38-9)22(5)23(30)6/h11-12,15,20,25-26,31H,10,13-14,16-19H2,1-9H3
InChIKeyCENFZLNDYDBGHP-UHFFFAOYSA-N
MW576.80 g/mol
LogP3.84
Rot. Bonds14

About N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide

N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 88879276) has the molecular formula C30H48N4O5S and a molecular weight of 576.80 g/mol. Its IUPAC name is N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID88879276
Molecular FormulaC30H48N4O5S
Molecular Weight576.80 g/mol
Exact Mass576.33
IUPAC NameN-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCCC1NC(C(=O)COCCN(CC(C)C)S(=O)(=O)c2c(C)cc(OC)c(C)c2C)Cn2c(CN(C)C)ccc21
InChIInChI=1S/C30H48N4O5S/c1-10-25-27-12-11-24(17-32(7)8)34(27)18-26(31-25)28(35)19-39-14-13-33(16-20(2)3)40(36,37)30-21(4)15-29(38-9)22(5)23(30)6/h11-12,15,20,25-26,31H,10,13-14,16-19H2,1-9H3
InChIKeyCENFZLNDYDBGHP-UHFFFAOYSA-N
XLogP3.84
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide (CID 88879276) is N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide is CCC1NC(C(=O)COCCN(CC(C)C)S(=O)(=O)c2c(C)cc(OC)c(C)c2C)Cn2c(CN(C)C)ccc21.
What is the InChIKey of N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is CENFZLNDYDBGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O5S/c1-10-25-27-12-11-24(17-32(7)8)34(27)18-26(31-25)28(35)19-39-14-13-33(16-20(2)3)40(36,37)30-21(4)15-29(38-9)22(5)23(30)6/h11-12,15,20,25-26,31H,10,13-14,16-19H2,1-9H3.
What are the key properties of N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?
N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 576.80 g/mol, XLogP of 3.84, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 88879276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).